EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	50H0N03SQU

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

50H0N03SQU


InChI Key	GDMDCNCFVKXNAN-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)CNC(=O)C(=O)NCCC2=NC=C(C=C2)C)OC
InChI	InChI=1S/C19H23N3O3/c1-13-4-6-15(17(10-13)25-3)12-22-19(24)18(23)20-9-8-16-7-5-14(2)11-21-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)(H,22,24)

InChI Key

GDMDCNCFVKXNAN-UHFFFAOYSA-N

Smiles

CC1=CC(=C(C=C1)CNC(=O)C(=O)NCCC2=NC=C(C=C2)C)OC

InChI

InChI=1S/C19H23N3O3/c1-13-4-6-15(17(10-13)25-3)12-22-19(24)18(23)20-9-8-16-7-5-14(2)11-21-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)(H,22,24)

Property Name	Value
Molecular Formula	C19H23N3O3
Molecular Weight	341.17
AlogP	1.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	80.32
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H23N3O3

Molecular Weight

341.17

AlogP

1.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

80.32

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	745047-94-3
NORMAN SUSDAT
FDA SRS	50H0N03SQU

Resources

Reference

CAS NUMBER

745047-94-3

NORMAN SUSDAT

FDA SRS

50H0N03SQU

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

N1-(2-METHOXY-4-METHYLBENZYL)-N2-(2-(5-METHYLPYRIDIN-2-YL)ETHYL)OXALAMIDE

Structure

Physicochemical Descriptors

Cross References